2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C27H25Cl2N3O5S — CID 143047380

IUPAC2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc(CCCc3ccc4cn[nH]c4c3)cc2Cl)C(=O)O)c1
InChIInChI=1S/C27H25Cl2N3O5S/c1-38(36,37)20-7-3-6-17(10-20)14-24(27(34)35)31-26(33)25-21(28)11-18(12-22(25)29)5-2-4-16-8-9-19-15-30-32-23(19)13-16/h3,6-13,15,24H,2,4-5,14H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyTWMGEZYNQRIUTC-UHFFFAOYSA-N
MW574.49 g/mol
LogP4.87
Rot. Bonds10

About 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 143047380) has the molecular formula C27H25Cl2N3O5S and a molecular weight of 574.49 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID143047380
Molecular FormulaC27H25Cl2N3O5S
Molecular Weight574.49 g/mol
Exact Mass573.09
IUPAC Name2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc(CCCc3ccc4cn[nH]c4c3)cc2Cl)C(=O)O)c1
InChIInChI=1S/C27H25Cl2N3O5S/c1-38(36,37)20-7-3-6-17(10-20)14-24(27(34)35)31-26(33)25-21(28)11-18(12-22(25)29)5-2-4-16-8-9-19-15-30-32-23(19)13-16/h3,6-13,15,24H,2,4-5,14H2,1H3,(H,30,32)(H,31,33)(H,34,35)
InChIKeyTWMGEZYNQRIUTC-UHFFFAOYSA-N
XLogP4.87
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
CID 129153430
(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 158398769
(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 118201112
(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391525
(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
(2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391291
(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391166
2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391292
(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 59640664

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 143047380) is 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc(CCCc3ccc4cn[nH]c4c3)cc2Cl)C(=O)O)c1.
What is the InChIKey of 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is TWMGEZYNQRIUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5S/c1-38(36,37)20-7-3-6-17(10-20)14-24(27(34)35)31-26(33)25-21(28)11-18(12-22(25)29)5-2-4-16-8-9-19-15-30-32-23(19)13-16/h3,6-13,15,24H,2,4-5,14H2,1H3,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 574.49 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 143047380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).